6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine

C56H42N2O2 — CID 144918712

About 6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine

6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine (PubChem CID 144918712) has the molecular formula C56H42N2O2 and a molecular weight of 774.96 g/mol. Its IUPAC name is 6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine
• PubChem CID: 144918712
• Molecular Formula: C56H42N2O2
• Molecular Weight: 774.96 g/mol
• Exact Mass: 774.32
• IUPAC Name: 6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine
• SMILES: Cc1cccc(N(c2ccc3ccc4c(N(c5cccc(C)c5)C5C=CC=C6c7cccc(C)c7OC65)ccc5ccc2c3c54)c2cccc3c2oc2c(C)cccc23)c1
• InChI: InChI=1S/C56H42N2O2/c1-33-11-5-15-39(31-33)57(49-21-9-19-43-41-17-7-13-35(3)53(41)59-55(43)49)47-29-25-37-24-28-46-48(30-26-38-23-27-45(47)51(37)52(38)46)58(40-16-6-12-34(2)32-40)50-22-10-20-44-42-18-8-14-36(4)54(42)60-56(44)50/h5-32,49,55H,1-4H3
• InChIKey: FAGPSABBNUPYFH-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 28.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.96
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine?

The IUPAC name of 6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine (CID 144918712) is 6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine is Cc1cccc(N(c2ccc3ccc4c(N(c5cccc(C)c5)C5C=CC=C6c7cccc(C)c7OC65)ccc5ccc2c3c54)c2cccc3c2oc2c(C)cccc23)c1.

What is the InChIKey of 6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine?

The InChIKey is FAGPSABBNUPYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N2O2/c1-33-11-5-15-39(31-33)57(49-21-9-19-43-41-17-7-13-35(3)53(41)59-55(43)49)47-29-25-37-24-28-46-48(30-26-38-23-27-45(47)51(37)52(38)46)58(40-16-6-12-34(2)32-40)50-22-10-20-44-42-18-8-14-36(4)54(42)60-56(44)50/h5-32,49,55H,1-4H3.

What are the key properties of 6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine?

6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine has a molecular weight of 774.96 g/mol, XLogP of 15.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(6-methyl-4,4a-dihydrodibenzofuran-4-yl)-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 144918712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).